N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide

C27H32ClFN6O2 — CID 59518872

About N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide

N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide (PubChem CID 59518872) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide
• PubChem CID: 59518872
• Molecular Formula: C27H32ClFN6O2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide
• SMILES: CC(Cl)C(=O)N(C[C@H](O)CN=[N+]=[N-])[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H32ClFN6O2/c1-18(28)26(37)35(16-22(36)14-31-33-30)24(27(2,3)4)25-32-23(20-11-8-12-21(29)13-20)17-34(25)15-19-9-6-5-7-10-19/h5-13,17-18,22,24,36H,14-16H2,1-4H3/t18?,22-,24+/m1/s1
• InChIKey: STPRUBUKHBTTHN-ZMOSESBSSA-N
• XLogP: 5.95
• TPSA: 107.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?

The IUPAC name of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide (CID 59518872) is N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide.

What is the SMILES notation for N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?

The canonical SMILES for N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide is CC(Cl)C(=O)N(C[C@H](O)CN=[N+]=[N-])[C@@H](c1nc(-c2cccc(F)c2)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?

The InChIKey is STPRUBUKHBTTHN-ZMOSESBSSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-18(28)26(37)35(16-22(36)14-31-33-30)24(27(2,3)4)25-32-23(20-11-8-12-21(29)13-20)17-34(25)15-19-9-6-5-7-10-19/h5-13,17-18,22,24,36H,14-16H2,1-4H3/t18?,22-,24+/m1/s1.

What are the key properties of N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide?

N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide has a molecular weight of 527.04 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-azido-2-hydroxypropyl]-N-[(1R)-1-[1-benzyl-4-(3-fluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-chloropropanamide is sourced from PubChem (CID 59518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).